GENERAL INFO

Title: 000275786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -742.282990092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6550 -2.6065 -0.0128 7.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1264 -69.0484 -89.5888 -11.5697 -0.6043 0.7555

JOB |

Energies

Energy Value Units
SCF Done: -742.282981683 Eh
Zero-point correction 0.195802 Eh
Thermal correction to Energy 0.210424 Eh
Thermal correction to Enthalpy 0.211369 Eh
Thermal correction to Gibbs Free Energy 0.153009 Eh
Sum of electronic and zero-point Energies -742.087180 Eh
Sum of electronic and thermal Energies -742.072557 Eh
Sum of electronic and thermal Enthalpies -742.071613 Eh
Sum of electronic and thermal Free Energies -742.129973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7021 2.4827 0.0037 7.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9187 -68.4529 -89.6263 -10.6248 0.0117 0.0204

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